N-(4-Fluorophenyl)-1H-benzimidazol-2-amine
c1ccc2c(c1)[nH]c(n2)Nc3ccc(cc3)F
InChI=1S/C13H10FN3/c14-9-5-7-10(8-6-9)15-13-16-11-3-1-2-4-12(11)17-13/h1-8H,(H2,15,16,17)
JCPBVJDSLDBKSJ-UHFFFAOYSA-N
CSID:806219, http://www.chemspider.com/Chemical-Structure.806219.html (accessed 23:34, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.83 (Adapted Stein & Brown method) Melting Pt (deg C): 167.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-008 (Modified Grain method) Subcooled liquid VP: 1.04E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 48.53 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 129.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.163E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -8.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4044 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1551 (months ) Biowin4 (Primary Survey Model) : 3.4250 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0385 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2052 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000139 Pa (1.04E-006 mm Hg) Log Koa (Koawin est ): 11.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0216 Octanol/air (Koa) model: 0.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.439 Mackay model : 0.634 Octanol/air (Koa) model: 0.918 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.4675 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1995 Log Koc: 3.300 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.836 (BCF = 68.48) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 8.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.058E+007 hours (4.409E+005 days) Half-Life from Model Lake : 1.154E+008 hours (4.81E+006 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000794 1.03 1000 Water 9.8 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.498 1.3e+004 0 Persistence Time: 2.73e+003 hr
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